MOLEKULER DOCKING SENYAWA DAUN SIRIH MERAH TERHADAP PROSTAGLANDIN H2 SYNTHASE-1 SEBAGAI KANDIDAT ANTIINFLAMASI

Inflammation is a normal protective response to tissue injury caused by physical trauma, hazardous chemicals, or microbiological agents. The phytochemicals of red betel leaf are phenolics, flavonoids, tannins, steroids, saponins, alkaloids, quinones, essential oils, and terpenes. This study aims to determine the affinity of compounds in red betel leaves with the Prostaglandin H2 Synthase-1 receptor (pdb code: 1EQG) and the hydrogen bonds that can be formed using the molecular docking method. The study was conducted with ligand and protein preparation, method validation, and Lipinski's rule of five screening. The results showed that the native ligand binding energy value of -8.01, as well as the test ligand, which has a binding energy value of -1.9. In addition, the native ligand RMSD value is 1.14 Å while the test ligand RMSD value is 175.322 Å. The visualization results showed that the native ligand has 2 hydrogen bonds, namely TyrA: 355 and ArgA: 120, while the test ligand does not have a hydrogen bond. So that Quinic acid does not meet the criteria as a candidate for anti-inflammatory drugs because of its relatively low binding energy value (-1.9 kcal / mol) and lack of affinity for anti-inflammatory protein targets.